REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2oyy_1_E DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.680 174.700 -0.033 0.000 0.000 1 T CA 0.000 62.059 62.100 -0.068 0.000 0.000 1 T CB 0.000 68.823 68.868 -0.075 0.000 0.000 2 W N 2.291 123.587 121.300 -0.007 0.000 2.942 2 W HA 0.508 5.168 4.660 -0.000 0.000 0.263 2 W C -0.258 176.255 176.519 -0.011 0.000 1.296 2 W CA -0.085 57.255 57.345 -0.008 0.000 1.504 2 W CB 0.072 29.526 29.460 -0.010 0.000 1.096 2 W HN 0.485 nan 8.180 nan 0.000 0.639 3 L N 4.179 124.987 121.223 -0.692 0.000 2.433 3 L HA 0.405 4.745 4.340 0.000 0.000 0.256 3 L C -1.045 175.591 176.870 -0.391 0.000 1.063 3 L CA -1.879 52.642 54.840 -0.530 0.000 0.922 3 L CB 0.727 42.273 42.059 -0.856 0.000 1.238 3 L HN -0.356 nan 8.230 nan 0.000 0.466 4 P HA 0.064 nan 4.420 nan 0.000 0.215 4 P C -0.070 177.152 177.300 -0.130 0.000 1.157 4 P CA 0.980 63.990 63.100 -0.149 0.000 0.859 4 P CB 0.199 31.849 31.700 -0.083 0.000 0.786 5 T N -4.165 110.327 114.554 -0.103 0.000 2.762 5 T HA 0.474 4.824 4.350 0.000 0.000 0.301 5 T C 0.539 175.198 174.700 -0.068 0.000 1.299 5 T CA -0.798 61.251 62.100 -0.085 0.000 1.005 5 T CB 1.093 69.925 68.868 -0.061 0.000 1.377 5 T HN -0.139 nan 8.240 nan 0.000 0.504 6 L N 0.212 121.392 121.223 -0.070 0.000 2.515 6 L HA 0.303 4.643 4.340 0.000 0.000 0.223 6 L C 0.524 177.359 176.870 -0.059 0.000 1.079 6 L CA -0.107 54.696 54.840 -0.062 0.000 0.857 6 L CB 0.395 42.402 42.059 -0.087 0.000 1.050 6 L HN 0.468 nan 8.230 nan 0.000 0.476 7 V N 0.774 120.646 119.914 -0.069 0.000 2.599 7 V HA 0.023 4.143 4.120 0.000 0.000 0.300 7 V C 0.408 176.522 176.094 0.034 0.000 1.034 7 V CA 0.817 63.079 62.300 -0.064 0.000 1.115 7 V CB 0.820 32.604 31.823 -0.066 0.000 0.934 7 V HN 0.158 nan 8.190 nan 0.000 0.485 8 T N 3.423 118.052 114.554 0.124 0.000 2.909 8 T HA 0.562 4.912 4.350 0.000 0.000 0.299 8 T C 0.873 175.821 174.700 0.414 0.000 1.073 8 T CA 0.254 62.520 62.100 0.277 0.000 0.999 8 T CB 1.922 71.031 68.868 0.402 0.000 1.098 8 T HN 0.751 nan 8.240 nan 0.000 0.477 9 A N 2.091 125.080 122.820 0.282 0.000 1.930 9 A HA 0.181 4.501 4.320 0.000 0.000 0.217 9 A C 1.187 178.923 177.584 0.254 0.000 1.175 9 A CA 1.582 53.763 52.037 0.241 0.000 0.627 9 A CB -0.519 18.556 19.000 0.125 0.000 0.815 9 A HN 0.861 nan 8.150 nan 0.000 0.443 10 T N -5.963 108.641 114.554 0.083 0.000 2.906 10 T HA 0.538 4.888 4.350 0.000 0.000 0.295 10 T C -2.540 171.569 174.700 -0.984 0.000 1.061 10 T CA -1.725 60.164 62.100 -0.351 0.000 1.000 10 T CB 1.932 70.689 68.868 -0.186 0.000 1.103 10 T HN -0.125 nan 8.240 nan 0.000 0.486 11 P HA -0.154 nan 4.420 nan 0.000 0.218 11 P C 1.488 178.503 177.300 -0.475 0.000 1.146 11 P CA 1.090 63.237 63.100 -1.588 0.000 0.820 11 P CB 0.201 31.443 31.700 -0.764 0.000 0.778 12 Q N -0.341 119.270 119.800 -0.314 0.000 2.083 12 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 12 Q C 1.977 177.989 176.000 0.021 0.000 0.969 12 Q CA 1.211 56.946 55.803 -0.113 0.000 0.838 12 Q CB -0.195 28.471 28.738 -0.119 0.000 0.900 12 Q HN 0.311 nan 8.270 nan 0.000 0.436 13 E N -0.898 119.305 120.200 0.006 0.000 2.268 13 E HA -0.115 4.235 4.350 0.000 0.000 0.195 13 E C 1.732 178.453 176.600 0.202 0.000 0.995 13 E CA 0.702 57.162 56.400 0.101 0.000 0.836 13 E CB -0.011 29.750 29.700 0.103 0.000 0.763 13 E HN 0.494 nan 8.360 nan 0.000 0.491 14 G N 0.652 109.612 108.800 0.267 0.000 2.403 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 14 G C 1.299 176.536 174.900 0.563 0.000 1.154 14 G CA 0.003 45.408 45.100 0.509 0.000 0.784 14 G HN 0.187 nan 8.290 nan 0.000 0.538 15 F N 2.020 122.186 119.950 0.361 0.000 2.102 15 F HA -0.055 4.472 4.527 0.000 0.000 0.298 15 F C 2.371 178.238 175.800 0.112 0.000 1.105 15 F CA 1.768 59.851 58.000 0.138 0.000 1.239 15 F CB 0.037 38.898 39.000 -0.232 0.000 0.991 15 F HN 0.068 nan 8.300 nan 0.000 0.474 16 D N 0.345 120.901 120.400 0.260 0.000 2.133 16 D HA -0.215 4.425 4.640 0.000 0.000 0.195 16 D C 2.248 178.602 176.300 0.089 0.000 0.997 16 D CA 1.344 55.434 54.000 0.150 0.000 0.840 16 D CB -0.638 40.241 40.800 0.133 0.000 0.947 16 D HN 0.270 nan 8.370 nan 0.000 0.452 17 L N 1.054 122.351 121.223 0.124 0.000 2.083 17 L HA -0.086 4.254 4.340 0.000 0.000 0.209 17 L C 2.234 179.124 176.870 0.033 0.000 1.083 17 L CA 1.516 56.412 54.840 0.094 0.000 0.752 17 L CB -0.849 41.289 42.059 0.131 0.000 0.899 17 L HN -0.043 nan 8.230 nan 0.000 0.433 18 A N -1.287 121.558 122.820 0.042 0.000 1.877 18 A HA -0.168 4.152 4.320 0.000 0.000 0.216 18 A C 2.284 179.808 177.584 -0.100 0.000 1.186 18 A CA 2.045 54.074 52.037 -0.013 0.000 0.620 18 A CB -1.095 17.896 19.000 -0.014 0.000 0.822 18 A HN 0.272 nan 8.150 nan 0.000 0.443 19 V N 0.370 120.202 119.914 -0.137 0.000 2.343 19 V HA -0.286 3.834 4.120 0.000 0.000 0.247 19 V C 2.536 178.601 176.094 -0.049 0.000 1.051 19 V CA 2.452 64.696 62.300 -0.093 0.000 1.036 19 V CB -0.679 31.117 31.823 -0.045 0.000 0.654 19 V HN 0.709 nan 8.190 nan 0.000 0.451 20 K N 0.126 120.506 120.400 -0.033 0.000 1.973 20 K HA -0.150 4.170 4.320 0.000 0.000 0.212 20 K C 2.221 178.781 176.600 -0.066 0.000 1.047 20 K CA 1.677 57.952 56.287 -0.020 0.000 0.937 20 K CB -0.331 32.187 32.500 0.030 0.000 0.721 20 K HN 0.348 nan 8.250 nan 0.000 0.440 21 L N 1.220 122.370 121.223 -0.121 0.000 2.064 21 L HA -0.288 4.052 4.340 0.000 0.000 0.216 21 L C 2.525 179.227 176.870 -0.280 0.000 1.077 21 L CA 1.748 56.426 54.840 -0.270 0.000 0.766 21 L CB -0.639 41.023 42.059 -0.663 0.000 0.890 21 L HN 0.305 nan 8.230 nan 0.000 0.435 22 S N -0.570 115.016 115.700 -0.191 0.000 2.368 22 S HA -0.162 4.308 4.470 0.000 0.000 0.225 22 S C 1.986 176.571 174.600 -0.024 0.000 1.030 22 S CA 1.197 59.408 58.200 0.018 0.000 0.999 22 S CB -0.245 62.999 63.200 0.073 0.000 0.844 22 S HN 0.416 nan 8.310 nan 0.000 0.459 23 R N 0.732 121.201 120.500 -0.053 0.000 2.073 23 R HA -0.001 4.339 4.340 0.000 0.000 0.229 23 R C 2.533 178.773 176.300 -0.101 0.000 1.120 23 R CA 1.437 57.501 56.100 -0.060 0.000 0.967 23 R CB -0.702 29.574 30.300 -0.041 0.000 0.862 23 R HN 0.569 nan 8.270 nan 0.000 0.436 24 I N -0.478 120.002 120.570 -0.151 0.000 2.286 24 I HA -0.113 4.057 4.170 0.000 0.000 0.248 24 I C 2.247 178.235 176.117 -0.216 0.000 1.115 24 I CA 1.639 62.778 61.300 -0.268 0.000 1.392 24 I CB -0.502 37.182 38.000 -0.527 0.000 1.065 24 I HN -0.016 nan 8.210 nan 0.000 0.418 25 A N 0.836 123.580 122.820 -0.125 0.000 1.948 25 A HA -0.151 4.169 4.320 0.000 0.000 0.220 25 A C 2.367 179.911 177.584 -0.068 0.000 1.177 25 A CA 2.534 54.533 52.037 -0.063 0.000 0.636 25 A CB -1.403 17.603 19.000 0.010 0.000 0.815 25 A HN 0.430 nan 8.150 nan 0.000 0.449 26 V N -0.285 119.585 119.914 -0.073 0.000 2.379 26 V HA -0.212 3.908 4.120 0.000 0.000 0.245 26 V C 2.449 178.498 176.094 -0.075 0.000 1.044 26 V CA 2.197 64.456 62.300 -0.068 0.000 1.036 26 V CB -0.634 31.147 31.823 -0.069 0.000 0.664 26 V HN 0.659 nan 8.190 nan 0.000 0.453 27 K N 0.453 120.792 120.400 -0.102 0.000 2.009 27 K HA -0.234 4.087 4.320 0.000 0.000 0.210 27 K C 2.276 178.808 176.600 -0.114 0.000 1.049 27 K CA 1.770 57.988 56.287 -0.115 0.000 0.929 27 K CB -0.148 32.252 32.500 -0.167 0.000 0.714 27 K HN 0.371 nan 8.250 nan 0.000 0.440 28 K N -0.268 120.049 120.400 -0.139 0.000 2.032 28 K HA -0.148 4.172 4.320 0.000 0.000 0.209 28 K C 2.264 178.827 176.600 -0.063 0.000 1.048 28 K CA 2.061 58.283 56.287 -0.109 0.000 0.927 28 K CB -0.351 32.081 32.500 -0.112 0.000 0.712 28 K HN 0.474 nan 8.250 nan 0.000 0.441 29 T N -1.353 113.169 114.554 -0.053 0.000 2.904 29 T HA -0.156 4.194 4.350 0.000 0.000 0.267 29 T C 1.148 175.829 174.700 -0.031 0.000 1.059 29 T CA 0.808 62.888 62.100 -0.034 0.000 1.137 29 T CB 0.112 68.963 68.868 -0.029 0.000 0.879 29 T HN -0.025 nan 8.240 nan 0.000 0.467 30 Q N 1.886 121.663 119.800 -0.037 0.000 2.932 30 Q HA 0.370 4.711 4.340 0.000 0.000 0.248 30 Q C -2.395 173.585 176.000 -0.034 0.000 0.982 30 Q CA -2.521 53.264 55.803 -0.029 0.000 0.730 30 Q CB 2.001 30.724 28.738 -0.024 0.000 1.249 30 Q HN 0.179 nan 8.270 nan 0.000 0.476 31 P HA 0.008 nan 4.420 nan 0.000 0.231 31 P C -0.103 177.181 177.300 -0.027 0.000 1.168 31 P CA 0.159 63.236 63.100 -0.039 0.000 0.779 31 P CB 0.306 31.983 31.700 -0.038 0.000 0.844 32 D N 0.967 121.356 120.400 -0.019 0.000 2.422 32 D HA 0.110 4.750 4.640 0.000 0.000 0.263 32 D C 1.410 177.704 176.300 -0.010 0.000 1.334 32 D CA 0.092 54.085 54.000 -0.013 0.000 1.105 32 D CB 0.084 40.879 40.800 -0.008 0.000 1.107 32 D HN -0.019 nan 8.370 nan 0.000 0.522 33 A N 3.908 126.721 122.820 -0.012 0.000 2.042 33 A HA -0.278 4.042 4.320 0.000 0.000 0.222 33 A C 1.997 179.580 177.584 -0.002 0.000 1.167 33 A CA 1.771 53.803 52.037 -0.009 0.000 0.649 33 A CB -0.487 18.506 19.000 -0.011 0.000 0.809 33 A HN 0.702 nan 8.150 nan 0.000 0.457 34 Q N 0.020 119.819 119.800 -0.002 0.000 2.050 34 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 34 Q C 2.108 178.111 176.000 0.005 0.000 0.980 34 Q CA 2.529 58.332 55.803 0.001 0.000 0.840 34 Q CB -0.351 28.387 28.738 -0.001 0.000 0.898 34 Q HN 0.779 nan 8.270 nan 0.000 0.424 35 V N -1.185 118.732 119.914 0.006 0.000 2.515 35 V HA -0.165 3.955 4.120 0.000 0.000 0.250 35 V C 2.152 178.259 176.094 0.022 0.000 1.058 35 V CA 1.507 63.813 62.300 0.011 0.000 1.064 35 V CB -0.700 31.127 31.823 0.008 0.000 0.675 35 V HN 0.280 nan 8.190 nan 0.000 0.461 36 R N 0.405 120.917 120.500 0.020 0.000 2.103 36 R HA -0.165 4.175 4.340 0.000 0.000 0.242 36 R C 2.196 178.526 176.300 0.050 0.000 1.142 36 R CA 2.032 58.155 56.100 0.037 0.000 0.960 36 R CB -0.734 29.581 30.300 0.024 0.000 0.858 36 R HN 0.628 nan 8.270 nan 0.000 0.439 37 D N -0.133 120.284 120.400 0.027 0.000 2.097 37 D HA -0.110 4.530 4.640 0.000 0.000 0.195 37 D C 1.770 178.079 176.300 0.016 0.000 0.989 37 D CA 1.657 55.667 54.000 0.017 0.000 0.827 37 D CB -0.163 40.640 40.800 0.005 0.000 0.966 37 D HN 0.217 nan 8.370 nan 0.000 0.456 38 T N 1.753 116.318 114.554 0.019 0.000 2.720 38 T HA -0.102 4.248 4.350 0.000 0.000 0.268 38 T C 2.203 176.924 174.700 0.034 0.000 1.037 38 T CA 0.668 62.778 62.100 0.018 0.000 1.144 38 T CB -0.207 68.671 68.868 0.016 0.000 0.864 38 T HN 0.152 nan 8.240 nan 0.000 0.444 39 L N 0.543 121.804 121.223 0.063 0.000 2.156 39 L HA 0.050 4.390 4.340 0.000 0.000 0.208 39 L C 2.798 179.788 176.870 0.200 0.000 1.095 39 L CA 0.913 55.824 54.840 0.119 0.000 0.770 39 L CB -0.571 41.557 42.059 0.115 0.000 0.914 39 L HN 0.144 nan 8.230 nan 0.000 0.439 40 R N 1.624 122.208 120.500 0.140 0.000 2.091 40 R HA -0.149 4.191 4.340 0.000 0.000 0.238 40 R C 2.192 178.352 176.300 -0.233 0.000 1.136 40 R CA 1.859 57.928 56.100 -0.051 0.000 0.959 40 R CB -0.720 29.560 30.300 -0.033 0.000 0.856 40 R HN 0.276 nan 8.270 nan 0.000 0.437 41 A N -0.271 122.492 122.820 -0.096 0.000 2.019 41 A HA -0.061 4.259 4.320 0.000 0.000 0.219 41 A C 2.230 179.765 177.584 -0.083 0.000 1.164 41 A CA 1.696 53.678 52.037 -0.092 0.000 0.644 41 A CB -0.421 18.552 19.000 -0.044 0.000 0.805 41 A HN 0.208 nan 8.150 nan 0.000 0.449 42 V N -1.004 118.891 119.914 -0.032 0.000 2.300 42 V HA -0.211 3.909 4.120 0.000 0.000 0.241 42 V C 2.452 178.563 176.094 0.029 0.000 1.034 42 V CA 1.761 64.071 62.300 0.016 0.000 1.021 42 V CB -1.310 30.552 31.823 0.066 0.000 0.662 42 V HN 0.831 nan 8.190 nan 0.000 0.458 43 Y N 2.048 122.349 120.300 0.001 0.000 2.395 43 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 43 Y C 2.427 178.329 175.900 0.004 0.000 1.123 43 Y CA 1.258 59.360 58.100 0.003 0.000 1.227 43 Y CB -0.778 37.684 38.460 0.003 0.000 1.012 43 Y HN 0.476 nan 8.280 nan 0.000 0.552 44 E N 2.584 122.387 120.200 -0.661 0.000 2.209 44 E HA -0.234 4.116 4.350 0.000 0.000 0.196 44 E C 1.201 177.708 176.600 -0.155 0.000 0.993 44 E CA 1.670 57.794 56.400 -0.460 0.000 0.819 44 E CB -0.432 28.992 29.700 -0.459 0.000 0.745 44 E HN 0.772 nan 8.360 nan 0.000 0.477 45 K N 0.468 120.806 120.400 -0.103 0.000 2.437 45 K HA 0.165 4.485 4.320 0.000 0.000 0.205 45 K C -0.079 176.522 176.600 0.002 0.000 1.026 45 K CA -0.223 56.040 56.287 -0.040 0.000 1.153 45 K CB 0.390 32.866 32.500 -0.039 0.000 0.863 45 K HN -0.083 nan 8.250 nan 0.000 0.502 46 D N 1.026 121.447 120.400 0.035 0.000 2.349 46 D HA 0.265 4.905 4.640 0.000 0.000 0.232 46 D C 0.537 176.878 176.300 0.070 0.000 1.071 46 D CA -0.241 53.796 54.000 0.061 0.000 0.832 46 D CB 1.921 42.777 40.800 0.095 0.000 1.086 46 D HN 0.153 nan 8.370 nan 0.000 0.504 47 A N 4.448 127.296 122.820 0.047 0.000 1.873 47 A HA -0.191 4.129 4.320 0.000 0.000 0.215 47 A C 1.775 179.386 177.584 0.046 0.000 1.186 47 A CA 1.283 53.345 52.037 0.042 0.000 0.616 47 A CB -0.485 18.532 19.000 0.028 0.000 0.823 47 A HN 0.759 nan 8.150 nan 0.000 0.442 48 N N 0.083 118.807 118.700 0.041 0.000 2.166 48 N HA -0.081 4.660 4.740 0.000 0.000 0.186 48 N C 1.921 177.456 175.510 0.040 0.000 1.019 48 N CA 0.971 54.042 53.050 0.035 0.000 0.856 48 N CB -0.226 38.277 38.487 0.028 0.000 0.993 48 N HN 0.510 nan 8.380 nan 0.000 0.426 49 A N 1.223 124.080 122.820 0.061 0.000 1.898 49 A HA -0.027 4.294 4.320 0.000 0.000 0.216 49 A C 2.106 179.739 177.584 0.082 0.000 1.181 49 A CA 0.858 52.935 52.037 0.068 0.000 0.620 49 A CB -0.531 18.549 19.000 0.134 0.000 0.819 49 A HN 0.160 nan 8.150 nan 0.000 0.442 50 L N -0.482 120.815 121.223 0.122 0.000 2.217 50 L HA -0.100 4.240 4.340 0.000 0.000 0.211 50 L C 2.330 179.245 176.870 0.075 0.000 1.107 50 L CA 0.798 55.712 54.840 0.124 0.000 0.783 50 L CB -0.465 41.663 42.059 0.115 0.000 0.919 50 L HN 0.393 nan 8.230 nan 0.000 0.442 51 I N -0.121 120.482 120.570 0.056 0.000 2.286 51 I HA -0.212 3.958 4.170 0.000 0.000 0.245 51 I C 2.827 178.963 176.117 0.031 0.000 1.104 51 I CA 1.013 62.338 61.300 0.042 0.000 1.397 51 I CB -0.465 37.555 38.000 0.034 0.000 1.072 51 I HN 0.161 nan 8.210 nan 0.000 0.417 52 A N 0.664 123.495 122.820 0.020 0.000 1.877 52 A HA -0.153 4.167 4.320 0.000 0.000 0.216 52 A C 2.484 180.065 177.584 -0.006 0.000 1.186 52 A CA 1.599 53.636 52.037 0.001 0.000 0.620 52 A CB -1.020 17.971 19.000 -0.015 0.000 0.822 52 A HN 0.214 nan 8.150 nan 0.000 0.443 53 V N -0.331 119.578 119.914 -0.008 0.000 2.282 53 V HA -0.254 3.867 4.120 0.000 0.000 0.249 53 V C 2.858 178.964 176.094 0.019 0.000 1.057 53 V CA 2.489 64.781 62.300 -0.012 0.000 1.032 53 V CB -0.599 31.229 31.823 0.007 0.000 0.645 53 V HN 0.677 nan 8.190 nan 0.000 0.447 54 S N -0.856 114.870 115.700 0.042 0.000 2.399 54 S HA -0.172 4.298 4.470 0.000 0.000 0.231 54 S C 2.077 176.705 174.600 0.046 0.000 1.022 54 S CA 1.540 59.775 58.200 0.059 0.000 0.983 54 S CB -0.275 62.968 63.200 0.072 0.000 0.803 54 S HN 0.646 nan 8.310 nan 0.000 0.480 55 A N 0.869 123.708 122.820 0.031 0.000 1.858 55 A HA -0.014 4.306 4.320 0.000 0.000 0.216 55 A C 2.310 179.901 177.584 0.011 0.000 1.190 55 A CA 1.816 53.867 52.037 0.024 0.000 0.617 55 A CB -1.133 17.875 19.000 0.012 0.000 0.827 55 A HN 0.446 nan 8.150 nan 0.000 0.443 56 V N 0.029 119.944 119.914 0.001 0.000 2.332 56 V HA -0.248 3.872 4.120 0.000 0.000 0.248 56 V C 2.612 178.725 176.094 0.031 0.000 1.055 56 V CA 2.051 64.348 62.300 -0.005 0.000 1.038 56 V CB -1.029 30.800 31.823 0.011 0.000 0.651 56 V HN 0.550 nan 8.190 nan 0.000 0.450 57 V N 0.090 120.020 119.914 0.027 0.000 2.809 57 V HA -0.042 4.078 4.120 0.000 0.000 0.256 57 V C 2.340 178.438 176.094 0.006 0.000 1.080 57 V CA 1.899 64.191 62.300 -0.013 0.000 1.102 57 V CB -0.340 31.382 31.823 -0.168 0.000 0.705 57 V HN 0.426 nan 8.190 nan 0.000 0.475 58 A N -0.028 122.821 122.820 0.049 0.000 1.929 58 A HA -0.068 4.252 4.320 0.000 0.000 0.216 58 A C 2.303 179.970 177.584 0.140 0.000 1.176 58 A CA 2.092 54.205 52.037 0.127 0.000 0.628 58 A CB -0.975 18.091 19.000 0.111 0.000 0.816 58 A HN 0.542 nan 8.150 nan 0.000 0.444 59 T N -0.910 113.670 114.554 0.044 0.000 2.737 59 T HA -0.104 4.246 4.350 0.000 0.000 0.265 59 T C 1.860 176.551 174.700 -0.015 0.000 1.038 59 T CA 1.443 63.529 62.100 -0.023 0.000 1.144 59 T CB -0.419 68.367 68.868 -0.137 0.000 0.866 59 T HN 0.553 nan 8.240 nan 0.000 0.434 60 H N -0.324 118.777 119.070 0.052 0.000 2.457 60 H HA 0.055 4.611 4.556 0.000 0.000 0.294 60 H C 1.975 177.354 175.328 0.085 0.000 1.064 60 H CA 0.780 56.855 56.048 0.045 0.000 1.330 60 H CB -0.430 29.347 29.762 0.025 0.000 1.395 60 H HN 0.320 nan 8.280 nan 0.000 0.541 61 F N 1.743 121.745 119.950 0.086 0.000 2.234 61 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 61 F C 2.660 178.545 175.800 0.141 0.000 1.087 61 F CA 1.234 59.293 58.000 0.098 0.000 1.340 61 F CB -0.131 38.916 39.000 0.079 0.000 1.031 61 F HN 0.074 nan 8.300 nan 0.000 0.500 62 Q N -0.376 119.483 119.800 0.099 0.000 2.050 62 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 62 Q C 2.020 177.972 176.000 -0.080 0.000 0.980 62 Q CA 2.555 58.373 55.803 0.025 0.000 0.840 62 Q CB -0.290 28.495 28.738 0.079 0.000 0.898 62 Q HN 0.372 nan 8.270 nan 0.000 0.424 63 T N 1.597 116.129 114.554 -0.036 0.000 2.622 63 T HA -0.204 4.146 4.350 0.000 0.000 0.266 63 T C 1.803 176.418 174.700 -0.141 0.000 1.047 63 T CA 1.698 63.765 62.100 -0.055 0.000 1.159 63 T CB -0.444 68.444 68.868 0.034 0.000 0.863 63 T HN 0.568 nan 8.240 nan 0.000 0.422 64 I N 0.872 121.368 120.570 -0.123 0.000 2.315 64 I HA 0.038 4.208 4.170 0.000 0.000 0.248 64 I C 2.541 178.407 176.117 -0.418 0.000 1.117 64 I CA 1.367 62.562 61.300 -0.175 0.000 1.404 64 I CB -0.448 37.545 38.000 -0.011 0.000 1.071 64 I HN 0.168 nan 8.210 nan 0.000 0.419 65 A N 1.364 123.869 122.820 -0.524 0.000 1.883 65 A HA -0.150 4.170 4.320 0.000 0.000 0.217 65 A C 2.576 179.500 177.584 -1.102 0.000 1.186 65 A CA 2.144 53.725 52.037 -0.760 0.000 0.624 65 A CB -1.398 17.274 19.000 -0.547 0.000 0.822 65 A HN 0.646 nan 8.150 nan 0.000 0.444 66 A N -0.257 122.044 122.820 -0.866 0.000 1.902 66 A HA 0.139 4.459 4.320 0.000 0.000 0.217 66 A C 2.524 179.750 177.584 -0.596 0.000 1.181 66 A CA 2.217 53.772 52.037 -0.802 0.000 0.623 66 A CB -1.082 17.704 19.000 -0.357 0.000 0.818 66 A HN 1.128 nan 8.150 nan 0.000 0.443 67 A N 0.540 123.072 122.820 -0.479 0.000 1.865 67 A HA -0.223 4.098 4.320 0.000 0.000 0.217 67 A C 1.617 178.922 177.584 -0.465 0.000 1.191 67 A CA 1.945 53.758 52.037 -0.373 0.000 0.623 67 A CB -0.772 18.056 19.000 -0.288 0.000 0.826 67 A HN 0.598 nan 8.150 nan 0.000 0.444 68 N N -0.133 118.136 118.700 -0.719 0.000 2.421 68 N HA 0.129 4.869 4.740 0.000 0.000 0.201 68 N C 0.061 175.106 175.510 -0.774 0.000 1.198 68 N CA 0.688 53.211 53.050 -0.879 0.000 0.838 68 N CB 0.130 37.645 38.487 -1.619 0.000 1.011 68 N HN 0.434 nan 8.380 nan 0.000 0.463 69 D N -0.456 119.581 120.400 -0.606 0.000 3.018 69 D HA -0.300 4.340 4.640 0.000 0.000 0.224 69 D C -0.818 175.406 176.300 -0.127 0.000 1.185 69 D CA 0.754 54.555 54.000 -0.331 0.000 0.858 69 D CB -1.294 39.419 40.800 -0.145 0.000 1.112 69 D HN 0.486 nan 8.370 nan 0.000 0.415 70 Y N -4.234 115.869 120.300 -0.327 0.000 4.366 70 Y HA -0.291 4.258 4.550 -0.000 0.000 0.236 70 Y C 1.091 177.158 175.900 0.277 0.000 1.142 70 Y CA 0.645 58.737 58.100 -0.014 0.000 2.024 70 Y CB -2.319 36.183 38.460 0.070 0.000 1.621 70 Y HN 0.284 nan 8.280 nan 0.000 0.694 71 W N 0.000 121.344 121.300 0.073 0.000 0.000 71 W HA 0.000 4.660 4.660 0.000 0.000 0.000 71 W CA 0.000 57.383 57.345 0.064 0.000 0.000 71 W CB 0.000 29.502 29.460 0.070 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000